magnesium Namespace Reference

Namespaces
	montecarlo

Functions
BooleanOptionKey const	magnesium ("magnesium")
BooleanOptionKey const	scan ("magnesium:scan")
IntegerVectorOptionKey const	mg_res ("magnesium:mg_res")
BooleanOptionKey const	minimize_during_scoring ("magnesium:minimize_during_scoring")
ResidueChainVectorOptionKey const	ligand_res ("magnesium:ligand_res")
IntegerVectorOptionKey const	pose_ligand_res ("magnesium:pose_ligand_res")
BooleanOptionKey const	lores_scan ("magnesium:lores_scan")
RealOptionKey const	xyz_step ("magnesium:xyz_step")
RealOptionKey const	score_cut ("magnesium:score_cut")
RealOptionKey const	score_cut_PDB ("magnesium:score_cut_PDB")
BooleanOptionKey const	integration_test ("magnesium:integration_test")
BooleanOptionKey const	tether_to_closest_res ("magnesium:tether_to_closest_res")
BooleanOptionKey const	fixup ("magnesium:fixup")
BooleanOptionKey const	pack_water_hydrogens ("magnesium:pack_water_hydrogens")
BooleanOptionKey const	hydrate ("magnesium:hydrate")
BooleanOptionKey const	monte_carlo ("magnesium:monte_carlo")
BooleanOptionKey const	scored_hydrogen_sampling ("magnesium:scored_hydrogen_sampling")
BooleanOptionKey const	all_hydration_frames ("magnesium:all_hydration_frames")
BooleanOptionKey const	leave_other_waters ("magnesium:leave_other_waters")
BooleanOptionKey const	minimize ("magnesium:minimize")
RealOptionKey const	minimize_mg_coord_constraint_distance ("magnesium:minimize_mg_coord_constraint_distance")

Function Documentation

all_hydration_frames()

BooleanOptionKey const magnesium::all_hydration_frames

(

"magnesium:all_hydration_frames"

)

Referenced by main(), and mg_modeler_test().

fixup()

BooleanOptionKey const magnesium::fixup

(

"magnesium:fixup"

)

Referenced by main(), and mg_modeler_test().

hydrate()

BooleanOptionKey const magnesium::hydrate

(

"magnesium:hydrate"

)

Referenced by main(), and mg_modeler_test().

integration_test()

BooleanOptionKey const magnesium::integration_test

(

"magnesium:integration_test"

)

Referenced by main(), and mg_modeler_test().

leave_other_waters()

BooleanOptionKey const magnesium::leave_other_waters

(

"magnesium:leave_other_waters"

)

Referenced by main(), and mg_modeler_test().

ligand_res()

ResidueChainVectorOptionKey const magnesium::ligand_res

(

"magnesium:ligand_res"

)

Referenced by main(), and mg_modeler_test().

lores_scan()

BooleanOptionKey const magnesium::lores_scan

(

"magnesium:lores_scan"

)

Referenced by main(), and mg_modeler_test().

magnesium()

BooleanOptionKey const magnesium::magnesium

(

"magnesium"

)

mg_res()

IntegerVectorOptionKey const magnesium::mg_res

(

"magnesium:mg_res"

)

Referenced by main(), and mg_modeler_test().

minimize()

BooleanOptionKey const magnesium::minimize

(

"magnesium:minimize"

)

Referenced by main(), and mg_modeler_test().

minimize_during_scoring()

BooleanOptionKey const magnesium::minimize_during_scoring

(

"magnesium:minimize_during_scoring"

)

Referenced by main(), and mg_modeler_test().

minimize_mg_coord_constraint_distance()

RealOptionKey const magnesium::minimize_mg_coord_constraint_distance

(

"magnesium:minimize_mg_coord_constraint_distance"

)

Referenced by main(), and mg_modeler_test().

monte_carlo()

BooleanOptionKey const magnesium::monte_carlo

(

"magnesium:monte_carlo"

)

Referenced by main(), and mg_modeler_test().

pack_water_hydrogens()

BooleanOptionKey const magnesium::pack_water_hydrogens

(

"magnesium:pack_water_hydrogens"

)

Referenced by main(), and mg_modeler_test().

pose_ligand_res()

IntegerVectorOptionKey const magnesium::pose_ligand_res

(

"magnesium:pose_ligand_res"

)

Referenced by main(), and mg_modeler_test().

scan()

BooleanOptionKey const magnesium::scan

(

"magnesium:scan"

)

Referenced by main().

score_cut()

RealOptionKey const magnesium::score_cut

(

"magnesium:score_cut"

)

Referenced by main(), and mg_modeler_test().

score_cut_PDB()

RealOptionKey const magnesium::score_cut_PDB

(

"magnesium:score_cut_PDB"

)

Referenced by main(), and mg_modeler_test().

scored_hydrogen_sampling()

BooleanOptionKey const magnesium::scored_hydrogen_sampling

(

"magnesium:scored_hydrogen_sampling"

)

Referenced by main(), and mg_modeler_test().

tether_to_closest_res()

BooleanOptionKey const magnesium::tether_to_closest_res

(

"magnesium:tether_to_closest_res"

)

Referenced by main(), and mg_modeler_test().

xyz_step()

RealOptionKey const magnesium::xyz_step

(

"magnesium:xyz_step"

)

Referenced by main(), and mg_modeler_test().